[CP2K-user] [CP2K:14067] Hi...while instaling cp2k via cygwin getting error
Krack Matthias (PSI)
matthi... at psi.ch
Fri Oct 16 09:37:43 UTC 2020
Hi
It seems that the location of the cp2k.sopt executable is not in your path. Either type the full path or add the folder to your PATH variable.
HTH
Matthias
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of vasanth kumar
Sent: Freitag, 16. Oktober 2020 10:46
To: cp... at googlegroups.com
Subject: Re: [CP2K:14067] Hi...while instaling cp2k via cygwin getting error
Hi
When I tried to run optimization of h2o mol with the input given in HowTo exercises...........-bash: cp2k.sopt command not found...........is being displayed in cygwin command prompt.....
Where did I go wrong?
pl help in this regard
thank u
On Wed, 14 Oct 2020 at 17:52, sumit agrawal <sumitag... at gmail.com<mailto:sumitag... at gmail.com>> wrote:
Dear matthias
Thanks a lot!!. Finally I got cp2k.sopt in the exe folder after removing flag “–ffast-math".
On Wed, Oct 14, 2020 at 4:49 AM Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>> wrote:
Try to remove the compiler flag “–ffast-math” from FCFLAGS.
From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of sumit agrawal
Sent: Mittwoch, 14. Oktober 2020 12:07
To: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Subject: Re: [CP2K:14042] Hi...while instaling cp2k via cygwin getting error
Dear matthias,
After your suggestion I added a flag to FCFLAGS. But this time after a long time of compilation, I got an error again. Error is as follows:
gfortran -c -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -fallow-argument-mismatch -D__FFTSG -D__COMPILE_ARCH="\"Cygwin-i686-gfortran\"" -D__COMPILE_DATE="\"Wed, Oct 14, 2020 3:28:01 PM\"" -D__COMPILE_HOST="\"DESKTOP-RGFVIHK\"" -D__COMPILE_REVISION="\"git:e635599\"" -D__DATA_DIR="\"/cp2k-7.1/data\"" -D__SHORT_FILE__="\"environment.F\"" -I'/cp2k-7.1/src/' -I'/cp2k-7.1/obj/Cygwin-i686-gfortran/sopt/exts/dbcsr' environment.F90
/cp2k-7.1/src/environment.F:223:2:
223 | #error -ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported
| 1~~~~
Error: #error -ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported
make[3]: *** [/cp2k-7.1/Makefile:466: environment.o] Error 1
make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2
User at DESKTOP-RGFVIHK /cp2k-7.1
I have attached the arch file of cp2k.
On Wed, Oct 14, 2020 at 3:18 PM Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>> wrote:
In that arch file, add the flag to FCFLAGS.
Matthias
From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of sumit agrawal
Sent: Mittwoch, 14. Oktober 2020 09:37
To: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Subject: Re: [CP2K:14039] Hi...while instaling cp2k via cygwin getting error
Dear Matthias,
Thanks for the help. I added to CFLAGS in the Cygwin-i686-gfortran.sopt file. I again get errors as follows:
/cp2k-7.1/src/pw/realspace_grid_types.F:921:27:
910 | CALL dcopy(nn, sendbuf, 1, pw%cr3d, 1)
| 2
......
921 | CALL dcopy(nn, pw%cc3d, 2, sendbuf, 1)
| 1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).
make[3]: *** [/cp2k-7.1/Makefile:466: realspace_grid_types.o] Error 1
make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2
I have attached the arch file of cp2k which I am using to compile.
On Wed, Oct 14, 2020 at 2:05 PM vasanth kumar <vasan... at gmail.com<mailto:vasan... at gmail.com>> wrote:
hi
I am following this to install cp2k, but getting error like I said in previous email
https://www.cp2k.org/exercises:2019_uzh_acpc2:installation
On Wed, 14 Oct 2020 at 12:48, Krack Matthias (PSI) <matthi... at psi.ch<mailto:matthi... at psi.ch>> wrote:
Hi
If you are using a recent GNU compiler version like 10.2 then adding the compiler flag “–fallow-argument-mismatch” might help.
HTH
Matthias
From: cp... at googlegroups.com<mailto:cp... at googlegroups.com> <cp... at googlegroups.com<mailto:cp... at googlegroups.com>> On Behalf Of sumit agrawal
Sent: Mittwoch, 14. Oktober 2020 07:36
To: cp... at googlegroups.com<mailto:cp... at googlegroups.com>
Subject: Re: [CP2K:14034] Hi...while instaling cp2k via cygwin getting error
Hii,
I also tried with cp2k version 7.1, but in this case the errors were as following:
/cp2k-7.1/src/pw/realspace_grid_types.F:921:27:
910 | CALL dcopy(nn, sendbuf, 1, pw%cr3d, 1)
| 2
......
921 | CALL dcopy(nn, pw%cc3d, 2, sendbuf, 1)
| 1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).
make[3]: *** [/cp2k-7.1/Makefile:466: realspace_grid_types.o] Error 1
make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2
Please help me.
Thanks
On Tue, Oct 13, 2020 at 8:50 PM Amir Said <amirsa... at gmail.com<mailto:amirsa... at gmail.com>> wrote:
Dear Vasanth kumar,
I also have the same problem i'm trying from last two weeks but it make the problem as same like you
On Tue, Oct 13, 2020 at 5:11 PM vasanth kumar <vasan... at gmail.com<mailto:vasan... at gmail.com>> wrote:
Hi
I am unable to install cp2k in my windows-10 , it showing the error....copied below
VASANTH at LAPTOP-UL1N39OG ~/cp2k-7.1/makefiles
$ make ARCH=Cygwin-i686-gfortran VERSION=sopt
Discovering programs ...
Removing stale archives for sopt ...
Resolving dependencies for sopt ...
makedep error: Module filename format must be either of "lower", "upper", or "no".
make[2]: *** [/home/VASANTH/cp2k-7.1/makefiles/Makefile:389: makedep] Error 1
make[1]: *** [/home/VASANTH/cp2k-7.1/makefiles/Makefile:118: sopt] Error 2
make: *** [makefile:113: all] Error 2
pl suggest the solution
thanks in advance
--
With Regards
Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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With Regards
Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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With Regards
Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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